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Chemistry
Germany
2026

D-Index & Metrics

Chemistry

D-Index
149
Citations
117483
World Ranking
141
National Ranking
12

Research.com Recognitions

  • 2026 - Research.com Chemistry in Germany Leader Award
  • 2025 - Research.com Chemistry in Germany Leader Award
  • 2022 - Research.com Chemistry in Germany Leader Award
  • 2018 - Member of Academia Europaea
  • 2013 - German National Academy of Sciences Leopoldina - Deutsche Akademie der Naturforscher Leopoldina – Nationale Akademie der Wissenschaften Chemistry

Overview

Frank Neese is affiliated with the Max Planck Society in Germany and has contributed extensively to the fields of Materials Science, Chemistry, and Physics and Astronomy. Their research spans several subfields, including Materials Chemistry, Atomic and Molecular Physics and Optics, Organic Chemistry, Inorganic Chemistry, and Electronic, Optical and Magnetic Materials.

The scientist's work encompasses a variety of main research topics, which include:

  • Advanced Chemical Physics Studies
  • X-ray Diffraction in Crystallography
  • Crystallization and Solubility Studies
  • Magnetism in coordination complexes
  • Spectroscopy and Quantum Chemical Studies
  • Advanced NMR Techniques and Applications
  • Machine Learning in Materials Science

Frank Neese has authored several important papers, with some recent publications being:

  • The ORCA quantum chemistry program package, 2020, published in The Journal of Chemical Physics
  • Software update: The ORCA program system-Version 5.0, 2022, published in Wiley Interdisciplinary Reviews Computational Molecular Science
  • Computational molecular spectroscopy, 2021, published in Nature Reviews Methods Primers
  • Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following, 2021, published in Journal of Chemical Theory and Computation
  • An improved chain of spheres for exchange algorithm, 2021, published in The Journal of Chemical Physics

Frequent collaborators in research include:

  • Mihail Atanasov
  • Giovanni Bistoni
  • Daniel J. SantaLucia
  • Eckhard Bill
  • Serena DeBeer

The scientist's publications have appeared consistently in notable journals and databases such as:

  • The Cambridge Structural Database
  • The Journal of Chemical Physics
  • Journal of Chemical Theory and Computation
  • Journal of the American Chemical Society
  • Inorganic Chemistry

Frank Neese has received recognition in the form of membership in prestigious academies, including the Academia Europaea since 2018 and the German National Academy of Sciences Leopoldina in 2013, specifically noted for contributions in Chemistry.

Best Publications

  • The ORCA program system

    Frank Neese

  • Software update: the ORCA program system, version 4.0

    Frank Neese

  • Software update: The ORCA program system—Version 5.0

    Unknown

  • The ORCA quantum chemistry program package

    Frank Neese;Frank Wennmohs;Ute Becker;Christoph Riplinger

  • Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

    Frank Neese;Frank Neese;Frank Wennmohs;Andreas Hansen;Ute Becker

  • Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes

    Edward I. Solomon;Thomas C. Brunold;Mindy I. Davis;Jyllian N. Kemsley

  • An efficient and near linear scaling pair natural orbital based local coupled cluster method

    Christoph Riplinger;Frank Neese

  • Natural triple excitations in local coupled cluster calculations with pair natural orbitals

    Christoph Riplinger;Barbara Sandhoefer;Andreas Hansen;Frank Neese

  • All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.

    Dimitrios A. Pantazis;Xian-Yang Chen;Clark R. Landis;Frank Neese

  • An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

    Frank Neese

  • Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

    Frank Neese

  • Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.

    Christoph Riplinger;Peter Pinski;Ute Becker;Edward F. Valeev

  • Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations.

    Frank Neese

  • X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

    Kyle M. Lancaster;Michael Roemelt;Patrick Ettenhuber;Yilin Hu

  • An overlap fitted chain of spheres exchange method.

    Róbert Izsák;Frank Neese

  • Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).

    Sebastian Sinnecker;Arivazhagan Rajendran;Andreas Klamt;Michael Diedenhofen

  • Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

    Yang Guo;Christoph Riplinger;Ute Becker;Dimitrios G. Liakos

  • Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

    Dimitrios G. Liakos;Manuel Sparta;Manoj K. Kesharwani;Jan M. L. Martin

  • Automatic Generation of Auxiliary Basis Sets

    Georgi L. Stoychev;Alexander A. Auer;Frank Neese

  • Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

    Frank Neese

  • Density functional theory

    Maylis Orio;Maylis Orio;Dimitrios A. Pantazis;Dimitrios A. Pantazis;Frank Neese;Frank Neese

  • Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory

    Frank Neese

Frequent Co-Authors

Dimitrios A. Pantazis
Dimitrios A. Pantazis Max Planck Society
Mihail Atanasov
Mihail Atanasov Max Planck Society
Eckhard Bill
Eckhard Bill Max Planck Society
Shengfa Ye
Shengfa Ye Sun Yat-sen University
Serena DeBeer
Serena DeBeer Max Planck Society
Wolfgang Lubitz
Wolfgang Lubitz Max Planck Society
Thomas Weyhermüller
Thomas Weyhermüller Max Planck Society
Karl Wieghardt
Karl Wieghardt Max Planck Society
Carole Duboc
Carole Duboc Grenoble Alpes University
Eberhard Bothe
Eberhard Bothe Max Planck Society

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